Comparative Study of the Folding Free Energy Landscape of a Three-Stranded β-Sheet Protein with Explicit and Implicit Solvent Models

Discrimination between native and intent

Discrimination between native and intentionally misfolded conformations of proteins: ES/IS, a new method for calculating conformational free energy that uses both dynamics simulations with an explicit solvent and an implicit solvent continuum model

✍ Yury N. Vorobjev; Juan Carlos Almagro; Jan Hermans 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 179 KB 👁 3 views

A new method for calculating the total conformational free energy of proteins in water solvent is presented. The method consists of a relatively brief simulation by molecular dynamics with explicit solvent (ES) molecules to produce a set of microstates of the macroscopic conformation. Conformational